chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL25925 | CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O |
CHEMBL25926 | Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12 |
CHEMBL25927 | CCNC(=O)/N=c1\sn(CC)c(=O)n1-c1ccccc1 |
CHEMBL26012 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCCS(=O)(=O)O)cc1 |
CHEMBL3309482 | COc1cccc(-c2cc(C(=O)NCCc3ccc(OC4CCN(C)CC4)cc3-c3cccc(Cl)c3)ccc2OC)c1 |
CHEMBL25842 | COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(C)C |
CHEMBL25843 | CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1 |
CHEMBL25844 | CNC1(C)C(=O)CCc2ccccc21 |
CHEMBL25928 | COc1ccc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CC(=O)O)CC3CCCO3)cc2c1 |
CHEMBL25929 | CC1CC(OCC(O)CNC(C)(C)C)CC(C)(C)C1 |
CHEMBL25849 | CCC(=O)C(=O)NCCc1c[nH]c2ccccc12 |
CHEMBL25934 | COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)C1c1ccc(C)cc1 |
CHEMBL25935 | COC(=O)c1c(C(=O)N2CCOCC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1 |
CHEMBL25936 | CC(C)(C)NCC(O)CO/N=C(\CN1CCOC1)C1CC1 |
CHEMBL25941 | COc1cc(NS(C)(=O)=O)ccc1Nc1c2c(nc3ccccc13)CCCC2 |
CHEMBL25942 | NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN1C(=O)C(NC(=O)CN2CCOCC2)N=C(c2ccccc2)c2ccccc21 |
CHEMBL25943 | O=C(O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1 |
CHEMBL26029 | Nc1nc(N)c2c(no[n+]2[O-])n1 |
CHEMBL26030 | O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 |
CHEMBL26031 | N[C@@H](CS)C(=O)Nc1cccc(Oc2ccc(C(=O)O)cc2)c1 |
CHEMBL26036 | NS(=O)(=O)Oc1ccc2c(c1)CCCC2 |
CHEMBL26037 | Nc1nc(Cl)c2ncn([C@H]3CCC[C@H]3CO)c2n1 |
CHEMBL26038 | O=C(NO)C(NCc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1 |
CHEMBL26039 | CCOC(=O)Cn1c2ccc([N+](=O)[O-])cc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 |
CHEMBL26040 | COc1ccc2c(c1)c1c3c[n+](CCN4CCC(C5CCN(CC[n+]6ccc7ccc8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3ccc1n2C.[Cl-].[Cl-] |
CHEMBL26041 | COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)N3CCCCC3)c(C(=O)O)c1O)CC2 |
CHEMBL26042 | CCc1[nH]c(O)nc1C(=O)c1ccc(Cn2ccnc2)cc1 |
CHEMBL26490 | N=C(N)c1ccc2[nH]ccc2c1 |
CHEMBL26491 | COc1ccc2[nH]c3c(C)c4cc[n+](C5OC(CO)C(O)C(O)C5O)cc4c(C)c3c2c1.[Br-] |
CHEMBL26492 | Cc1ccccc1-c1cc(C(O)(CCc2ccccc2)c2cncn2C)ccc1C#N |
CHEMBL26408 | C=C(c1ccccc1OCc1ccc([N+](=O)[O-])cc1)n1ccnc1 |
CHEMBL26409 | COC(=O)c1c(C)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12 |
CHEMBL26410 | CCOP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCC |
CHEMBL26494 | Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(N)=O)c1 |
CHEMBL3309608 | COC1Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1 |
CHEMBL26326 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCCC(=O)O)C(=O)O)cc1 |
CHEMBL26328 | CN(C)CCCNc1c2c(nc3ccccc13)CCN(C)C2 |
CHEMBL26411 | CCCCOP(=O)(CCCCC1(C(=O)NCc2ccccn2)c2ccccc2-c2ccccc21)OCCCC |
CHEMBL26239 | COc1ccc(C2Sc3ccccc3-n3c(CN4CCOCC4)ccc32)cc1 |
CHEMBL26330 | O=c1ccn(C2OC(CO)C(O)C2F)c(=O)[nH]1 |
CHEMBL26332 | C=C(CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C)CC(F)(F)F |
CHEMBL26333 | CCN(CC)C(=O)CCNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O |
CHEMBL26154 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 |
CHEMBL26155 | C=Cc1c(N)ccc2cnccc12 |
CHEMBL26156 | O[C@@H]1CC[C@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]2C1)OCO5 |
CHEMBL26240 | CC(=N)N1CCC(Oc2ccc(N(C/C=C/c3cc(C(=N)N)ccc3O)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1 |
CHEMBL26157 | CCCCOc1ccccc1C(=C(C)C)n1ccnc1 |
CHEMBL26158 | CN(C)c1ccc(C(=O)NCC2CCC(C(=O)NO)CC2)cc1 |
CHEMBL26159 | CC(/C=C/C(=O)NO)=C\C(C)C(=O)c1ccc(N(C)C)cc1 |
CHEMBL26160 | Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(C#N)cc5)n4CCC(C)C)c3Cl)c2n1 |
CHEMBL26161 | Cc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CC(=O)O)CC3CCCO3)cc2cc1C |
CHEMBL26162 | CCC(=O)OC1=CC(=O)CCC1 |
CHEMBL26072 | CC(c1ccc(Cl)cc1)(n1ccnc1)n1ccnc1 |
CHEMBL26074 | O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CN(CCO)C3 |
CHEMBL26164 | CCOC(=O)c1ccc(NC(=O)P(=O)(O)O)cc1 |
CHEMBL26166 | O=C(Nc1ccccc1OC(F)(F)F)P(=O)(O)O |
CHEMBL26167 | O=C(O)c1cc(NC(=O)C2Cc3ccccc3CCCCN2C(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1 |
CHEMBL26079 | Cc1noc(NS(=O)(=O)c2cccc3c(N4CCCC4=O)cccc23)c1C |
CHEMBL26080 | COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCC3CC(F)(F)C(F)(F)C3)cc12 |
CHEMBL26171 | Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3cc(F)ccc3o2)c1=O |
CHEMBL26172 | CN(C)Cc1ccc2n1-c1cc(C(F)(F)F)ccc1SC2(c1ccccc1)c1ccccc1 |
CHEMBL26081 | Fc1ccc(CCN2CCN(c3ncnc4c5cnccc5n(Cc5ccccc5)c34)CC2)cc1F |
CHEMBL26082 | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCCN(C)S(=O)(=O)c2cccs2)c1 |
CHEMBL26083 | O=C1CCCN(c2cccc(Cl)c2)N1 |
CHEMBL26084 | Cc1cccc(N2CCC(=O)N2)c1 |
CHEMBL26085 | CS(=O)(=O)CCNC(=O)N(CCCl)N=O |
CHEMBL26096 | Cc1cc(Oc2ccc(Cl)cc2CC(=O)O)cc(C)c1Cl |
CHEMBL26086 | O=C(C[C@H]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1)NCc1cccnc1 |
CHEMBL26087 | C[C@@]1(O)c2cccc(O)c2C(=O)C2C1CC1[C@H]([N+](C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@]1(O)C2O.[I-] |
CHEMBL26088 | COCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O |
CHEMBL26089 | CCOC(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1 |
CHEMBL26090 | Cc1noc(NS(=O)(=O)c2cccc3ccc(N)cc23)c1C |
CHEMBL26181 | CCCN(CCC)[C@@H]1Cc2cccc3nc(O)n(c23)C1 |
CHEMBL26091 | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc3ccccc3s2)c1 |
CHEMBL26092 | O=[N+]([O-])c1ccc2ccc(Cl)nc2c1 |
CHEMBL26093 | C[C@]12CCC3C(CCC4=CC(=O)CC[C@]43C3CO3)C1CCC2=O |
CHEMBL26094 | CCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)OC)cc1 |
CHEMBL26095 | Cc1ccccc1NC(=O)c1c(C)n(-c2ccccc2C)c(C)cc1=O |
CHEMBL26013 | O[C@H](CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 |
CHEMBL26014 | CCCN(C)C(=O)NS(=O)(=O)c1ccc(Cl)cc1 |
CHEMBL26015 | CCCNC(=O)N(CC(C)C)S(=O)(=O)c1ccc(Cl)cc1 |
CHEMBL26016 | COC(=O)/C=C/c1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C |
CHEMBL1163522 | COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(C)[C@H]2c1ccccn1 |
CHEMBL25930 | Cc1nc(N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)n(C)n1 |
CHEMBL25931 | CC1(C)C(=O)Nc2cc3[nH]c(-c4ccncc4)nc3cc21 |
CHEMBL25932 | CC1C(=O)N2CCSC2=[N+](CC2CC2)C1=O |
CHEMBL25933 | C[C@]12Cc3ccccc3C[C@](O)(N1)c1ccccc12 |
CHEMBL26017 | COc1cccc(CCN2CCN(c3ncnc4c(C#N)c5n(c34)CCCC5)CC2)c1 |
CHEMBL25937 | COc1cc(O)ccc1C(C)(C)C(C)(C)c1ccc(O)cc1OC |
CHEMBL25938 | c1ccc(CN2CCC(c3cc(-c4ccccc4)[nH]n3)CC2)cc1 |
CHEMBL26022 | CC[C@]1(c2cccc(O)c2)OC[C@H]([C@@H]2CCCCN2)O1 |
CHEMBL26023 | CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4CCC3CN4)cc21 |
CHEMBL26024 | CN1C2CCC1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C(C)(C)C)C2.CS(=O)(=O)O |
CHEMBL26032 | N[C@H](CCS)CCC(=O)O |
CHEMBL26034 | O=C(Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)c1ccccc1 |
CHEMBL26113 | CCCCc1nc2cc(Cl)ccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL26114 | CCOc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1 |
CHEMBL26214 | Cc1c(/C=C/CN(C)Cc2ccccc2)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12 |
CHEMBL26215 | CCCCCCCCO |
CHEMBL26216 | Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2cc(Br)c(OC(Cc3ccccc3)C(=O)O)c(Br)c2)cc1 |
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